ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

C17H18N2O — CID 19833914

IUPACethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OCC)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C17H18N2O/c1-2-20-17(18)19-11-13-7-3-5-9-15(13)16-10-6-4-8-14(16)12-19/h3-10,18H,2,11-12H2,1H3/b18-17-
InChIKeyUFAPHHYGFOHFOM-ZCXUNETKSA-N
MW266.34 g/mol
LogP3.64
Rot. Bonds1

About ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate

ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (PubChem CID 19833914) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.

Molecular Properties

Compound Nameethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
PubChem CID19833914
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Nameethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate
SMILES[H]/N=C(\OCC)N1Cc2ccccc2-c2ccccc2C1
InChIInChI=1S/C17H18N2O/c1-2-20-17(18)19-11-13-7-3-5-9-15(13)16-10-6-4-8-14(16)12-19/h3-10,18H,2,11-12H2,1H3/b18-17-
InChIKeyUFAPHHYGFOHFOM-ZCXUNETKSA-N
XLogP3.64
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The IUPAC name of ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate (CID 19833914) is ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate.
What is the SMILES notation for ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The canonical SMILES for ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is [H]/N=C(\OCC)N1Cc2ccccc2-c2ccccc2C1.
What is the InChIKey of ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
The InChIKey is UFAPHHYGFOHFOM-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-20-17(18)19-11-13-7-3-5-9-15(13)16-10-6-4-8-14(16)12-19/h3-10,18H,2,11-12H2,1H3/b18-17-.
What are the key properties of ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate?
ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate has a molecular weight of 266.34 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dihydrobenzo[d][2]benzazepine-6-carboximidate is sourced from PubChem (CID 19833914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).